Isonicotinic acid, hexyl ester
PubChem CID
531656
Structure
Molecular Formula
Synonyms
- hexyl pyridine-4-carboxylate
- 71653-48-0
- Isonicotinic acid, hexyl ester
- hexyl isonicotinate
- Isonicotinic acid hexyl ester
Molecular Weight
207.27 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-03-27
- Modify:2025-01-04
Chemical Structure Depiction
COD records with this CID as component
hexyl pyridine-4-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C12H17NO2/c1-2-3-4-5-10-15-12(14)11-6-8-13-9-7-11/h6-9H,2-5,10H2,1H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
MKYNICZKXITARB-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CCCCCCOC(=O)C1=CC=NC=C1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C12H17NO2
Computed by PubChem 2.2 (PubChem release 2024.11.20)
71653-48-0
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
207.27 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
3.4
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
207.125928785 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
207.125928785 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
39.2Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
176
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Semi-standard non-polar
1575
NIST Number
299882
Library
Main library
Total Peaks
59
m/z Top Peak
124
m/z 2nd Highest
106
m/z 3rd Highest
78
Thumbnail
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=MKYNICZKXITARB-UHFFFAOYSA-N
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- Crystallography Open Database (COD)LICENSEAll data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.https://creativecommons.org/publicdomain/zero/1.0/
- EPA DSSToxhexyl isonicotinatehttps://comptox.epa.gov/dashboard/DTXSID90336269
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawIsonicotinic acid, hexyl esterhttp://www.nist.gov/srd/nist1a.cfm
- SpringerMaterialsisonicotinic acid hexyl esterhttps://materials.springer.com/substanceprofile/docs/smsid_rrlgklvxdnkxbmev
- Wikidatahexyl isonicotinatehttps://www.wikidata.org/wiki/Q82103243
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403063652https://pubchem.ncbi.nlm.nih.gov/substance/403063652
CONTENTS